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- ChemComp-C7C: 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: C7C
NameName: 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate

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Chemical information

Composition
Formula: C9H4ClN2O2S2 / Number of atoms: 20 / Formula weight: 271.723 / Formal charge: -1
Others

2w0u

Type: non-polymer / PDB classification: HETAIN / Three letter code: C7C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W0U
History
Create componentOct 10, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C([O-])c2nnsc2Sc1ccc(Cl)cc1
CACTVS 3.341[O-]C(=O)c1nnsc1Sc2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1Sc2c(nns2)C(=O)[O-])Cl

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SMILES CANONICAL

CACTVS 3.341[O-]C(=O)c1nnsc1Sc2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1Sc2c(nns2)C(=O)[O-])Cl

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InChI

InChI 1.03InChI=1S/C9H5ClN2O2S2/c10-5-1-3-6(4-2-5)15-9-7(8(13)14)11-12-16-9/h1-4H,(H,13,14)/p-1

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InChIKey

InChI 1.03NDYKFFAREALEPX-UHFFFAOYSA-M

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SYSTEMATIC NAME

ACDLabs 10.045-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate
OpenEye OEToolkits 1.5.05-(4-chlorophenyl)sulfanyl-1,2,3-thiadiazole-4-carboxylate

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PDB entries

Showing all 2 items

PDB-2w0u:
CRYSTAL STRUCTURE OF HUMAN GLYCOLATE OXIDASE IN COMPLEX WITH THE INHIBITOR 5-[(4-CHLOROPHENYL)SULFANYL]- 1,2,3-THIADIAZOLE-4-CARBOXYLATE.

PDB-6gmc:
1.2 A resolution structure of human hydroxyacid oxidase 1 bound with FMN and 4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole

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